GENERAL INFO

Title: dimethametryn_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403169
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21N5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1104.08126680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5914 -1.1742 -0.0908 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2883 -99.3212 -115.0776 -5.5413 0.7042 1.7847

JOB |

Energies

Energy Value Units
SCF Done: -1104.08126680 Eh
Zero-point correction 0.324907 Eh
Thermal correction to Energy 0.344626 Eh
Thermal correction to Enthalpy 0.345570 Eh
Thermal correction to Gibbs Free Energy 0.275366 Eh
Sum of electronic and zero-point Energies -1103.756359 Eh
Sum of electronic and thermal Energies -1103.736641 Eh
Sum of electronic and thermal Enthalpies -1103.735696 Eh
Sum of electronic and thermal Free Energies -1103.805900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5914 -1.1742 -0.0908 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2883 -99.3212 -115.0776 -5.5413 0.7042 1.7847

JOB |

Energies

Energy Value Units
SCF Done: -1104.08126680 Eh

Energy Value Units
HF -1104.0812668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5914 -1.1742 -0.0908 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2883 -99.3212 -115.0776 -5.5413 0.7042 1.7847

JOB |

Energies

Energy Value Units
SCF Done: -1104.08126679 Eh

Energy Value Units
HF -1104.0812668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5914 -1.1742 -0.0908 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2883 -99.3212 -115.0776 -5.5413 0.7042 1.7847

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1104.13584486 Eh

Energy Value Units
HF -1104.1358449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5235 -1.1643 -0.1038 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7759 -99.3209 -114.7261 -5.3699 0.7000 1.7863

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